Drug Information
| Drug General Information | Top | |||
|---|---|---|---|---|
| Drug ID |
D00TSY
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| Former ID |
DNC006658
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| Drug Name |
[D-Dap(CO-NH-OCH3)3]degarelix
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| Synonyms |
CHEMBL411381; [D-Dap(CO-NH-OCH3)3]degarelix
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| Indication | Discovery agent [ICD-11: N.A.] | Investigative | [1] | |
| Structure |
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Download2D MOL |
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| Formula |
C79H104ClN19O18
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| Canonical SMILES |
CC(C)CC(C(=O)NC(CCCCNC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(CC2=CC=C(C=C2)NC(=O)N)NC(=O)C(CC3=CC=C(C=C3)NC(=O)C4CC(=O)NC(=O)N4)NC(=O)C(CO)NC(=O)C(CNC(=O)NOC)NC(=O)C(CC5=CC=C(C=C5)Cl)NC(=O)C(CC6=CC7=CC=CC=C7C=C6)NC(=O)C
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| InChI |
1S/C79H104ClN19O18/c1-42(2)33-56(68(105)89-55(15-10-11-31-83-43(3)4)76(113)99-32-12-16-64(99)75(112)85-44(5)66(81)103)90-70(107)58(36-48-22-29-54(30-23-48)88-77(82)114)92-71(108)59(37-47-20-27-53(28-21-47)87-67(104)61-39-65(102)97-79(116)96-61)93-74(111)63(41-100)95-73(110)62(40-84-78(115)98-117-7)94-72(109)60(35-46-18-25-52(80)26-19-46)91-69(106)57(86-45(6)101)38-49-17-24-50-13-8-9-14-51(50)34-49/h8-9,13-14,17-30,34,42-44,55-64,83,100H,10-12,15-16,31-33,35-41H2,1-7H3,(H2,81,103)(H,85,112)(H,86,101)(H,87,104)(H,89,105)(H,90,107)(H,91,106)(H,92,108)(H,93,111)(H,94,109)(H,95,110)(H3,82,88,114)(H2,84,98,115)(H2,96,97,102,116)/t44-,55+,56+,57-,58-,59+,60-,61+,62-,63+,64+/m1/s1
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| InChIKey |
AJPARKCOZVUOMV-NOXGGNAKSA-N
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| PubChem Compound ID | ||||
| Target and Pathway | Top | |||
|---|---|---|---|---|
| Target(s) | Gonadotropin-releasing hormone receptor (GNRHR) | Target Info | Inhibitor | [1] |
| KEGG Pathway | Neuroactive ligand-receptor interaction | |||
| GnRH signaling pathway | ||||
| NetPath Pathway | IL1 Signaling Pathway | |||
| IL2 Signaling Pathway | ||||
| Panther Pathway | Heterotrimeric G-protein signaling pathway-Gq alpha and Go alpha mediated pathway | |||
| Reactome | Hormone ligand-binding receptors | |||
| G alpha (q) signalling events | ||||
| WikiPathways | Gastrin-CREB signalling pathway via PKC and MAPK | |||
| Peptide GPCRs | ||||
| GPCR ligand binding | ||||
| GPCR downstream signaling | ||||
| GPCRs, Other | ||||
| References | Top | |||
|---|---|---|---|---|
| REF 1 | Novel analogues of degarelix incorporating hydroxy-, methoxy-, and pegylated-urea moieties at positions 3, 5, 6 and the N-terminus. Part III. J Med Chem. 2006 Jun 15;49(12):3536-43. | |||
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